11953815
  -OEChem-05302104292D

 40 40  0     1  0  0  0  0  0999 V2000
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiMgNJzaGMR6CcCMl4BULuYfD4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxybutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(<I>E</I>)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxybutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxysuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DUDGAPSRYCQPBG-UFFNRZRYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
340.07943208

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O9

> <PUBCHEM_MOLECULAR_WEIGHT>
340.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.07943208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
12  13  8
12  14  8
13  16  8
14  15  8
15  17  8
16  17  8

$$$$
